N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

C30H40ClFN6O3 — CID 145220682

About N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide

N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (PubChem CID 145220682) has the molecular formula C30H40ClFN6O3 and a molecular weight of 587.14 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• PubChem CID: 145220682
• Molecular Formula: C30H40ClFN6O3
• Molecular Weight: 587.14 g/mol
• Exact Mass: 586.28
• IUPAC Name: N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide
• SMILES: CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCC3CCCC(F)N3)c(Cl)c1)C(C#N)CN2
• InChI: InChI=1S/C30H40ClFN6O3/c1-4-40-27-15-24-22(14-25(27)37-29(39)9-6-12-38(2)3)30(19(16-33)17-34-24)36-20-10-11-26(23(31)13-20)41-18-21-7-5-8-28(32)35-21/h10-11,13-15,19,21,28,30,34-36H,4-9,12,17-18H2,1-3H3,(H,37,39)
• InChIKey: RISSINFJRMFKGB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 110.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.14
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The IUPAC name of N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide (CID 145220682) is N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The canonical SMILES for N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is CCOc1cc2c(cc1NC(=O)CCCN(C)C)C(Nc1ccc(OCC3CCCC(F)N3)c(Cl)c1)C(C#N)CN2.

What is the InChIKey of N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

The InChIKey is RISSINFJRMFKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClFN6O3/c1-4-40-27-15-24-22(14-25(27)37-29(39)9-6-12-38(2)3)30(19(16-33)17-34-24)36-20-10-11-26(23(31)13-20)41-18-21-7-5-8-28(32)35-21/h10-11,13-15,19,21,28,30,34-36H,4-9,12,17-18H2,1-3H3,(H,37,39).

What are the key properties of N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide?

N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide has a molecular weight of 587.14 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(6-fluoropiperidin-2-yl)methoxy]anilino]-3-cyano-7-ethoxy-1,2,3,4-tetrahydroquinolin-6-yl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 145220682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).